CHEBI:58811 - phenylglyoxylyl-CoA(4−)

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ChEBI Name phenylglyoxylyl-CoA(4−)
ChEBI ID CHEBI:58811
ChEBI ASCII Name phenylglyoxylyl-CoA(4-)
Definition An acyl-CoA(4−) that is the tetraanion of phenylglyoxylyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C29H36N7O18P3S
Net Charge -4
Average Mass 895.61900
Monoisotopic Mass 895.10723
InChI InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1
InChIKey FISPFQWSJIRGHD-SVHODSNWSA-J
SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1
ChEBI Ontology
Outgoing phenylglyoxylyl-CoA(4−) (CHEBI:58811) is a acyl-CoA(4−) (CHEBI:58342)
phenylglyoxylyl-CoA(4−) (CHEBI:58811) is conjugate base of phenylglyoxylyl-CoA (CHEBI:50117)
Incoming phenylglyoxylyl-CoA (CHEBI:50117) is conjugate acid of phenylglyoxylyl-CoA(4−) (CHEBI:58811)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[oxo(phenyl)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}
Synonyms Sources
phenylglyoxylyl-CoA UniProt
phenylglyoxylyl-CoA tetraanion ChEBI
phenylglyoxylyl-coenzyme A(4−) ChEBI
Last Modified
28 May 2014